15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione

C33H64O5 — CID 54078190

IUPAC15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(36)33(38,32(37)29-34)30(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h32,34,37-38H,3-29H2,1-2H3
InChIKeyMLEPRCNAFJZJCE-UHFFFAOYSA-N
MW540.87 g/mol
LogP8.39
Rot. Bonds30

About 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione

15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione (PubChem CID 54078190) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione.

Molecular Properties

Compound Name15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
PubChem CID54078190
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(36)33(38,32(37)29-34)30(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h32,34,37-38H,3-29H2,1-2H3
InChIKeyMLEPRCNAFJZJCE-UHFFFAOYSA-N
XLogP8.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
CID 23710179
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383

Frequently Asked Questions

What is the IUPAC name of 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione?
The IUPAC name of 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione (CID 54078190) is 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione.
What is the SMILES notation for 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione?
The canonical SMILES for 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione is CCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione?
The InChIKey is MLEPRCNAFJZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(36)33(38,32(37)29-34)30(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h32,34,37-38H,3-29H2,1-2H3.
What are the key properties of 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione?
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione has a molecular weight of 540.87 g/mol, XLogP of 8.39, 30 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione is sourced from PubChem (CID 54078190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).